GENERAL INFO

Title: 000298756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N2O4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -910.592580777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7912 -3.3610 0.0022 3.4528

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3259 -119.9667 -102.7152 16.8638 -0.0147 -0.0041

JOB |

Energies

Energy Value Units
SCF Done: -910.592580695 Eh
Zero-point correction 0.209359 Eh
Thermal correction to Energy 0.224212 Eh
Thermal correction to Enthalpy 0.225156 Eh
Thermal correction to Gibbs Free Energy 0.165213 Eh
Sum of electronic and zero-point Energies -910.383222 Eh
Sum of electronic and thermal Energies -910.368369 Eh
Sum of electronic and thermal Enthalpies -910.367425 Eh
Sum of electronic and thermal Free Energies -910.427367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7951 3.3600 0.0038 3.4528

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3273 -119.9335 -102.7152 -16.8213 -0.0141 -0.0360

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